A1AJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | trip | 1.14Å | 1.14Å | |
| C1 | C | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | N1 | doub | 1.29Å | 1.28Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C4 | C5 | sing | 1.52Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.52Å | 1.53Å | |
| C7 | C8 | sing | 1.52Å | 1.53Å | |
| C3 | C8 | sing | 1.52Å | 1.55Å | |
| C8 | N2 | sing | 1.49Å | 1.46Å | |
| N2 | C2 | sing | 1.37Å | 1.36Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 176.5° | 179.9° |
| C | C1 | C2 | 114.4° | 109.5° |
| C | C1 | H1 | 108.2° | 109.5° |
| C | C1 | H | 108.3° | 109.5° |
| C1 | C2 | N1 | 125.1° | 122.9° |
| C1 | C2 | N2 | 121.3° | 122.9° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C2 | C1 | H | 108.2° | 109.4° |
| C2 | N1 | C3 | 109.9° | 108.5° |
| N1 | C2 | N2 | 113.6° | 114.2° |
| N1 | C3 | C4 | 106.4° | 113.0° |
| N1 | C3 | C8 | 103.1° | 103.9° |
| N1 | C3 | H2 | 108.9° | 107.4° |
| C3 | C4 | C5 | 111.9° | 112.9° |
| C4 | C3 | C8 | 121.7° | 117.3° |
| C3 | C4 | H4 | 108.9° | 108.8° |
| C3 | C4 | H3 | 108.9° | 108.7° |
| C4 | C3 | H2 | 108.2° | 107.7° |
| C4 | C5 | C6 | 111.4° | 108.2° |
| C5 | C4 | H4 | 108.9° | 108.8° |
| C5 | C4 | H3 | 108.9° | 108.8° |
| C4 | C5 | H5 | 109.0° | 109.7° |
| C4 | C5 | H6 | 109.0° | 109.7° |
| C5 | C6 | C7 | 111.3° | 108.5° |
| C6 | C5 | H5 | 109.0° | 109.7° |
| C6 | C5 | H6 | 109.0° | 109.7° |
| C5 | C6 | H8 | 109.0° | 109.6° |
| C5 | C6 | H7 | 109.0° | 109.6° |
| C6 | C7 | C8 | 113.0° | 112.5° |
| C7 | C6 | H8 | 109.0° | 109.6° |
| C7 | C6 | H7 | 109.0° | 109.6° |
| C6 | C7 | H10 | 108.6° | 108.9° |
| C6 | C7 | H9 | 108.6° | 108.9° |
| C7 | C8 | C3 | 111.5° | 114.9° |
| C7 | C8 | N2 | 126.6° | 107.8° |
| C8 | C7 | H10 | 108.6° | 108.9° |
| C8 | C7 | H9 | 108.6° | 108.9° |
| C7 | C8 | H11 | 105.0° | 110.7° |
| C3 | C8 | N2 | 101.4° | 101.0° |
| C3 | C8 | H11 | 104.7° | 111.1° |
| C8 | C3 | H2 | 108.0° | 107.1° |
| C8 | N2 | C2 | 109.4° | 106.7° |
| N2 | C8 | H11 | 105.7° | 110.9° |
| C8 | N2 | H12 | 125.3° | 126.6° |
| C2 | N2 | H12 | 125.3° | 126.7° |
| H4 | C4 | H3 | 109.4° | 108.7° |
| H5 | C5 | H6 | 109.5° | 109.8° |
| H8 | C6 | H7 | 109.4° | 109.8° |
| H10 | C7 | H9 | 109.5° | 108.7° |
| H1 | C1 | H | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 162.7° | 85.9° |
| N | C | C1 | H1 | 76.6° | 34.1° |
| N | C | C1 | H | 41.9° | 154.1° |
| C | C1 | C2 | H1 | 120.7° | 120.1° |
| C | C1 | C2 | H | 120.8° | 120.0° |
| C | C1 | C2 | N1 | 22.2° | 0.0° |
| C | C1 | C2 | N2 | 159.3° | 180.0° |
| C | C1 | H1 | H | 117.8° | 120.0° |
| C1 | C2 | N1 | N2 | 178.6° | 180.0° |
| C1 | C2 | N1 | C3 | 178.8° | 177.6° |
| C1 | C2 | N2 | C8 | 168.6° | 166.7° |
| C2 | C1 | H1 | H | 117.7° | 119.9° |
| C1 | C2 | N2 | H12 | 11.3° | 13.3° |
| C2 | N1 | C3 | C4 | 121.4° | 144.7° |
| C2 | N1 | C3 | C8 | 7.7° | 16.6° |
| N1 | C2 | N2 | C8 | 12.7° | 13.3° |
| N1 | C2 | C1 | H1 | 98.6° | 120.1° |
| N1 | C2 | C1 | H | 142.9° | 120.0° |
| N1 | C2 | N2 | H12 | 167.3° | 166.7° |
| C2 | N1 | C3 | H2 | 122.2° | 96.7° |
| N1 | C3 | C4 | C8 | 117.4° | 120.8° |
| N1 | C3 | C4 | H2 | 116.8° | 118.4° |
| N1 | C3 | C4 | C5 | 152.1° | 80.6° |
| N1 | C3 | C8 | C7 | 150.9° | 93.0° |
| N1 | C3 | C8 | H2 | 115.1° | 113.4° |
| N1 | C3 | C8 | N2 | 13.8° | 22.7° |
| C3 | N1 | C2 | N2 | 2.6° | 2.4° |
| N1 | C3 | C4 | H4 | 87.6° | 40.4° |
| N1 | C3 | C4 | H3 | 31.7° | 158.6° |
| N1 | C3 | C8 | H11 | 96.1° | 140.3° |
| C3 | C4 | C5 | H4 | 120.4° | 120.9° |
| C3 | C4 | C5 | H3 | 120.4° | 120.8° |
| C3 | C4 | C5 | C6 | 47.5° | 56.4° |
| C4 | C3 | C8 | C7 | 32.0° | 32.4° |
| C4 | C3 | C8 | H2 | 125.9° | 121.1° |
| C4 | C3 | C8 | N2 | 105.2° | 148.1° |
| C3 | C4 | H4 | H3 | 118.9° | 118.2° |
| C3 | C4 | C5 | H5 | 72.7° | 176.1° |
| C3 | C4 | C5 | H6 | 167.8° | 63.2° |
| C4 | C3 | C8 | H11 | 144.9° | 94.2° |
| C4 | C5 | C6 | H5 | 120.3° | 119.6° |
| C4 | C5 | C6 | H6 | 120.3° | 119.7° |
| C4 | C5 | C6 | C7 | 61.6° | 65.9° |
| C5 | C4 | C3 | C8 | 34.7° | 40.2° |
| C5 | C4 | H4 | H3 | 118.9° | 118.4° |
| C4 | C5 | H5 | H6 | 119.1° | 120.6° |
| C4 | C5 | C6 | H8 | 178.1° | 53.8° |
| C4 | C5 | C6 | H7 | 58.7° | 174.4° |
| C5 | C4 | C3 | H2 | 91.1° | 161.0° |
| C5 | C6 | C7 | H8 | 120.3° | 119.7° |
| C5 | C6 | C7 | H7 | 120.3° | 119.7° |
| C5 | C6 | C7 | C8 | 59.5° | 59.2° |
| C6 | C5 | C4 | H4 | 167.9° | 177.3° |
| C6 | C5 | C4 | H3 | 72.9° | 64.4° |
| C6 | C5 | H5 | H6 | 119.2° | 120.7° |
| C5 | C6 | H8 | H7 | 119.2° | 120.5° |
| C5 | C6 | C7 | H10 | 61.0° | 180.0° |
| C5 | C6 | C7 | H9 | 179.9° | 61.6° |
| C6 | C7 | C8 | H10 | 120.5° | 120.8° |
| C6 | C7 | C8 | H9 | 120.5° | 120.8° |
| C6 | C7 | C8 | C3 | 42.5° | 41.8° |
| C6 | C7 | C8 | N2 | 81.4° | 153.5° |
| C7 | C6 | C5 | H5 | 58.7° | 174.4° |
| C7 | C6 | C5 | H6 | 178.1° | 53.7° |
| C7 | C6 | H8 | H7 | 119.2° | 120.5° |
| C6 | C7 | H10 | H9 | 118.4° | 118.5° |
| C6 | C7 | C8 | H11 | 155.4° | 85.1° |
| C7 | C8 | C3 | N2 | 137.2° | 115.7° |
| C7 | C8 | C3 | H11 | 113.0° | 126.7° |
| C7 | C8 | N2 | H11 | 122.9° | 121.3° |
| C7 | C8 | N2 | C2 | 144.0° | 98.9° |
| C8 | C7 | C6 | H8 | 179.8° | 60.6° |
| C8 | C7 | C6 | H7 | 60.8° | 178.8° |
| C8 | C7 | H10 | H9 | 118.4° | 118.5° |
| C7 | C8 | N2 | H12 | 36.0° | 81.0° |
| C7 | C8 | C3 | H2 | 93.9° | 153.5° |
| C3 | C8 | N2 | H11 | 109.0° | 117.8° |
| C3 | C8 | N2 | C2 | 16.0° | 21.9° |
| C8 | C3 | C4 | H4 | 155.0° | 161.2° |
| C8 | C3 | C4 | H3 | 85.7° | 80.6° |
| C3 | C8 | C7 | H10 | 78.0° | 162.6° |
| C3 | C8 | C7 | H9 | 163.1° | 79.0° |
| C3 | C8 | N2 | H12 | 164.0° | 158.1° |
| C8 | N2 | C2 | H12 | 180.0° | 180.0° |
| N2 | C8 | C7 | H10 | 158.1° | 85.7° |
| N2 | C8 | C7 | H9 | 39.2° | 32.7° |
| N2 | C8 | C3 | H2 | 128.9° | 90.8° |
| C2 | N2 | C8 | H11 | 93.0° | 139.8° |
| N2 | C2 | C1 | H1 | 79.9° | 59.9° |
| N2 | C2 | C1 | H | 38.6° | 60.0° |
| H4 | C4 | C5 | H5 | 47.6° | 63.0° |
| H4 | C4 | C5 | H6 | 71.8° | 57.7° |
| H4 | C4 | C3 | H2 | 29.3° | 78.0° |
| H3 | C4 | C5 | H5 | 166.9° | 55.3° |
| H3 | C4 | C5 | H6 | 47.4° | 176.0° |
| H3 | C4 | C3 | H2 | 148.5° | 40.1° |
| H5 | C5 | C6 | H8 | 61.6° | 65.9° |
| H5 | C5 | C6 | H7 | 179.0° | 54.7° |
| H6 | C5 | C6 | H8 | 57.8° | 173.4° |
| H6 | C5 | C6 | H7 | 61.6° | 66.0° |
| H8 | C6 | C7 | H10 | 59.3° | 60.3° |
| H8 | C6 | C7 | H9 | 59.7° | 178.7° |
| H7 | C6 | C7 | H10 | 178.7° | 60.3° |
| H7 | C6 | C7 | H9 | 59.8° | 58.1° |
| H10 | C7 | C8 | H11 | 34.9° | 35.7° |
| H9 | C7 | C8 | H11 | 84.1° | 154.1° |
| H11 | C8 | N2 | H12 | 87.0° | 40.2° |
| H11 | C8 | C3 | H2 | 19.1° | 26.9° |
